(1'R,2R,4'S,5R,7'S,8'R,9'S,13'R,15'R,16'R,18'S)-15',16'-dihydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosane]-19'-one

• ChemBase编号: 204145
• 分子式: C27H42O5
• 平均质量: 446.61938
• 单一同位素质量: 446.30322444
• SMILES: [C@@]12(C([C@H]3C([C@@]4([C@@H](C(=O)C3)C[C@H]([C@@H](C4)O)O)C)CC2)C[C@H]2[C@@H]1[C@@H]([C@@]1(O2)OC[C@@H](CC1)C)C)C
• Canonical SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2(C(C1)[C@@H]1CC(=O)[C@@H]3[C@](C1CC2)(C)C[C@H]([C@@H](C3)O)O)C
• InChI: InChI=1S/C27H42O5/c1-14-5-8-27(31-13-14)15(2)24-23(32-27)11-18-16-9-20(28)19-10-21(29)22(30)12-26(19,4)17(16)6-7-25(18,24)3/h14-19,21-24,29-30H,5-13H2,1-4H3/t14-,15+,16-,17?,18?,19-,21-,22-,23+,24+,25+,26-,27-/m1/s1
• InChIKey: MGMLBFBCDCPWIV-OPXSZEQVSA-N

名称和登记号

名称

• IUPAC标准名: (1'R,2R,4'S,5R,7'S,8'R,9'S,13'R,15'R,16'R,18'S)-15',16'-dihydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosane]-19'-one
• IUPAC传统名: (1'R,2R,4'S,5R,7'S,8'R,9'S,13'R,15'R,16'R,18'S)-15',16'-dihydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosane]-19'-one

登记号

• PubChem SID: 164260055
• PubChem CID: 42648599

理论计算性质

• Acid pKa: 13.885434
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3347309
• LogD (pH = 7.4): 3.3347306
• Log P: 3.3347309
• 摩尔折射率: 121.4447 cm^3
• 极化性: 48.79274 Å^3
• 极化表面积: 75.99 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Genuine Natural Compounds